3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile

C11H18N2O2 — CID 155354455

IUPAC3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile
SMILESCC(C)(C)C1CN(C(=O)CC#N)CCO1
InChIInChI=1S/C11H18N2O2/c1-11(2,3)9-8-13(6-7-15-9)10(14)4-5-12/h9H,4,6-8H2,1-3H3
InChIKeySQKDJZJPPWGHBJ-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.17
Rot. Bonds1

About 3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile

3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile (PubChem CID 155354455) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile
PubChem CID155354455
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile
SMILESCC(C)(C)C1CN(C(=O)CC#N)CCO1
InChIInChI=1S/C11H18N2O2/c1-11(2,3)9-8-13(6-7-15-9)10(14)4-5-12/h9H,4,6-8H2,1-3H3
InChIKeySQKDJZJPPWGHBJ-UHFFFAOYSA-N
XLogP1.17
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile (CID 155354455) is 3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile is CC(C)(C)C1CN(C(=O)CC#N)CCO1.
What is the InChIKey of 3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile?
The InChIKey is SQKDJZJPPWGHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-11(2,3)9-8-13(6-7-15-9)10(14)4-5-12/h9H,4,6-8H2,1-3H3.
What are the key properties of 3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile?
3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile has a molecular weight of 210.28 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylmorpholin-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 155354455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).